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Article: Molecular Modeling
- Article from:
- Chemistry: Foundations and Applications
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CopyrightCOPYRIGHT 2004 The Gale Group, Inc. This material is published under license from the publisher through the Gale Group, Farmington Hills, Michigan. All inquiries regarding rights should be directed to the Gale Group. (Hide copyright information)
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Molecular Modeling
A model is a semblance or a representation of reality. Early chemical models were often mechanical, allowing scientists to visualize structural features of molecules and to deduce the stereochemical outcomes of reactions. The disadvantage of these simple models is that they only partly represent (model) most molecules. More sophisticated physics-based models are needed; these other models are almost exclusively computer models.
Two major categories of physics-based, computational molecular models exist: macroscopic and microscopic. Macroscopic models describe the coarse-grained features of a system or a process but do not describe the atomic or molecular features. ...